ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

C20H28FN3O4 — CID 74812396

IUPACethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(F)c2)C1
InChIInChI=1S/C20H28FN3O4/c1-3-28-20(26)18-15(10-22-23-18)12-24-8-4-5-14(11-24)19(25)13-6-7-17(27-2)16(21)9-13/h6-7,9,14-15,18,22-23H,3-5,8,10-12H2,1-2H3
InChIKeyIWNUUJRKNZPEEU-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.38
Rot. Bonds7

About ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (PubChem CID 74812396) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
PubChem CID74812396
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(F)c2)C1
InChIInChI=1S/C20H28FN3O4/c1-3-28-20(26)18-15(10-22-23-18)12-24-8-4-5-14(11-24)19(25)13-6-7-17(27-2)16(21)9-13/h6-7,9,14-15,18,22-23H,3-5,8,10-12H2,1-2H3
InChIKeyIWNUUJRKNZPEEU-UHFFFAOYSA-N
XLogP1.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (CID 74812396) is ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is CCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(F)c2)C1.
What is the InChIKey of ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The InChIKey is IWNUUJRKNZPEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-3-28-20(26)18-15(10-22-23-18)12-24-8-4-5-14(11-24)19(25)13-6-7-17(27-2)16(21)9-13/h6-7,9,14-15,18,22-23H,3-5,8,10-12H2,1-2H3.
What are the key properties of ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is sourced from PubChem (CID 74812396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).